3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid

C22H24N2O3S — CID 10786935

IUPAC3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-2-19-18(13-21(23)25)17-12-16(28-11-10-22(26)27)8-9-20(17)24(19)14-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyMPLWFVCPHLMUAY-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.85
Rot. Bonds9

About 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid

3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid (PubChem CID 10786935) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid
PubChem CID10786935
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-2-19-18(13-21(23)25)17-12-16(28-11-10-22(26)27)8-9-20(17)24(19)14-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyMPLWFVCPHLMUAY-UHFFFAOYSA-N
XLogP3.85
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid (CID 10786935) is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid is CCc1c(CC(N)=O)c2cc(SCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid?
The InChIKey is MPLWFVCPHLMUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-19-18(13-21(23)25)17-12-16(28-11-10-22(26)27)8-9-20(17)24(19)14-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,23,25)(H,26,27).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid?
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid has a molecular weight of 396.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid is sourced from PubChem (CID 10786935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).